MTK++ Latest version: 0.2.0

Classes | Namespaces
functionalize.h File Reference

Breaks a molecule into its functional group. More...

#include <iostream>
#include <string>
#include <vector>
#include <map>
#include <algorithm>
#include <cmath>
#include "Utils/constants.h"
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struct  MTKpp::funcGroup
 Container for functional group info. More...
class  MTKpp::functionalize
 Determines functional groups in molecules using predefined fragments. More...


namespace  MTKpp

MTK++ namespace.

Detailed Description

Breaks a molecule into its functional group.

Martin Peters
2010/03/29 20:43:22


MTK++ - C++ package of modeling libraries.

Copyright (C) 2005-2006 (see AUTHORS file for a list of contributors)

This file is part of MTK++.

MTK++ is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.

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